2-[3-[(E)-[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide

C24H24N4O5S — CID 2188648

About 2-[3-[(E)-[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide

2-[3-[(E)-[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 2188648) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is 2-[3-[(E)-[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(E)-[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
• PubChem CID: 2188648
• Molecular Formula: C24H24N4O5S
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.15
• IUPAC Name: 2-[3-[(E)-[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
• SMILES: COCCCNC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(Cc3ccco3)C2=O)c2ccccc21
• InChI: InChI=1S/C24H24N4O5S/c1-32-10-5-9-25-21(29)15-27-13-16(18-7-2-3-8-20(18)27)12-19-22(30)26-24(34)28(23(19)31)14-17-6-4-11-33-17/h2-4,6-8,11-13H,5,9-10,14-15H2,1H3,(H,25,29)(H,26,30,34)/b19-12+
• InChIKey: OINHXNCZTBBFKZ-XDHOZWIPSA-N
• XLogP: 2.21
• TPSA: 105.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?

The IUPAC name of 2-[3-[(E)-[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide (CID 2188648) is 2-[3-[(E)-[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide.

What is the SMILES notation for 2-[3-[(E)-[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?

The canonical SMILES for 2-[3-[(E)-[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(Cc3ccco3)C2=O)c2ccccc21.

What is the InChIKey of 2-[3-[(E)-[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?

The InChIKey is OINHXNCZTBBFKZ-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-32-10-5-9-25-21(29)15-27-13-16(18-7-2-3-8-20(18)27)12-19-22(30)26-24(34)28(23(19)31)14-17-6-4-11-33-17/h2-4,6-8,11-13H,5,9-10,14-15H2,1H3,(H,25,29)(H,26,30,34)/b19-12+.

What are the key properties of 2-[3-[(E)-[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?

2-[3-[(E)-[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 480.55 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 2188648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).